3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride

C35H41ClN8O2 — CID 135145601

IUPAC3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
SMILESCl.NC1CCC(Nc2c(NCC3CCOCC3)cnc3ccc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)CC1
InChIInChI=1S/C35H40N8O2.ClH/c36-26-4-6-27(7-5-26)43-33-29-14-24(3-8-31(29)39-21-32(33)38-17-22-9-12-45-13-10-22)30-20-41-34-28(30)15-25(19-40-34)35(44)42-18-23-2-1-11-37-16-23;/h1-3,8,11,14-16,19-22,26-27,38H,4-7,9-10,12-13,17-18,36H2,(H,39,43)(H,40,41)(H,42,44);1H
InChIKeyFHUVRSYVNUWBJU-UHFFFAOYSA-N
MW641.22 g/mol
LogP6.05
Rot. Bonds9

About 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride

3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride (PubChem CID 135145601) has the molecular formula C35H41ClN8O2 and a molecular weight of 641.22 g/mol. Its IUPAC name is 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
PubChem CID135145601
Molecular FormulaC35H41ClN8O2
Molecular Weight641.22 g/mol
Exact Mass640.30
IUPAC Name3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
SMILESCl.NC1CCC(Nc2c(NCC3CCOCC3)cnc3ccc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)CC1
InChIInChI=1S/C35H40N8O2.ClH/c36-26-4-6-27(7-5-26)43-33-29-14-24(3-8-31(29)39-21-32(33)38-17-22-9-12-45-13-10-22)30-20-41-34-28(30)15-25(19-40-34)35(44)42-18-23-2-1-11-37-16-23;/h1-3,8,11,14-16,19-22,26-27,38H,4-7,9-10,12-13,17-18,36H2,(H,39,43)(H,40,41)(H,42,44);1H
InChIKeyFHUVRSYVNUWBJU-UHFFFAOYSA-N
XLogP6.05
TPSA142.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.22
LogP ≤ 56.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride?
The IUPAC name of 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride (CID 135145601) is 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride.
What is the SMILES notation for 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride?
The canonical SMILES for 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride is Cl.NC1CCC(Nc2c(NCC3CCOCC3)cnc3ccc(-c4c[nH]c5ncc(C(=O)NCc6cccnc6)cc45)cc23)CC1.
What is the InChIKey of 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride?
The InChIKey is FHUVRSYVNUWBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O2.ClH/c36-26-4-6-27(7-5-26)43-33-29-14-24(3-8-31(29)39-21-32(33)38-17-22-9-12-45-13-10-22)30-20-41-34-28(30)15-25(19-40-34)35(44)42-18-23-2-1-11-37-16-23;/h1-3,8,11,14-16,19-22,26-27,38H,4-7,9-10,12-13,17-18,36H2,(H,39,43)(H,40,41)(H,42,44);1H.
What are the key properties of 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride?
3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride has a molecular weight of 641.22 g/mol, XLogP of 6.05, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-aminocyclohexyl)amino]-3-(oxan-4-ylmethylamino)quinolin-6-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride is sourced from PubChem (CID 135145601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).